1-hexyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine

C17H30N4S — CID 111098993

IUPAC1-hexyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
SMILESCCCCCCN/C(N)=N/CCCc1nc2c(s1)CCCC2
InChIInChI=1S/C17H30N4S/c1-2-3-4-7-12-19-17(18)20-13-8-11-16-21-14-9-5-6-10-15(14)22-16/h2-13H2,1H3,(H3,18,19,20)
InChIKeyIOZGYUJSMLSYMD-UHFFFAOYSA-N
MW322.52 g/mol
LogP3.44
Rot. Bonds9

About 1-hexyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine

1-hexyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine (PubChem CID 111098993) has the molecular formula C17H30N4S and a molecular weight of 322.52 g/mol. Its IUPAC name is 1-hexyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine.

Molecular Properties

Compound Name1-hexyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
PubChem CID111098993
Molecular FormulaC17H30N4S
Molecular Weight322.52 g/mol
Exact Mass322.22
IUPAC Name1-hexyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
SMILESCCCCCCN/C(N)=N/CCCc1nc2c(s1)CCCC2
InChIInChI=1S/C17H30N4S/c1-2-3-4-7-12-19-17(18)20-13-8-11-16-21-14-9-5-6-10-15(14)22-16/h2-13H2,1H3,(H3,18,19,20)
InChIKeyIOZGYUJSMLSYMD-UHFFFAOYSA-N
XLogP3.44
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine?
The IUPAC name of 1-hexyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine (CID 111098993) is 1-hexyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine.
What is the SMILES notation for 1-hexyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine?
The canonical SMILES for 1-hexyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine is CCCCCCN/C(N)=N/CCCc1nc2c(s1)CCCC2.
What is the InChIKey of 1-hexyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine?
The InChIKey is IOZGYUJSMLSYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4S/c1-2-3-4-7-12-19-17(18)20-13-8-11-16-21-14-9-5-6-10-15(14)22-16/h2-13H2,1H3,(H3,18,19,20).
What are the key properties of 1-hexyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine?
1-hexyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine has a molecular weight of 322.52 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine is sourced from PubChem (CID 111098993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).